GENERAL INFO

Title: /Node_M1 MOF-808_OH_H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330726
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C42H52O32Zr6
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4318.23176772 Eh
Zero-point correction 0.927458 Eh
Thermal correction to Energy 1.008041 Eh
Thermal correction to Enthalpy 1.008985 Eh
Thermal correction to Gibbs Free Energy 0.821421 Eh
Sum of electronic and zero-point Energies -4317.304309 Eh
Sum of electronic and thermal Energies -4317.223727 Eh
Sum of electronic and thermal Enthalpies -4317.222782 Eh
Sum of electronic and thermal Free Energies -4317.410347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7136 -0.0015 0.0082 0.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.2653 -530.6448 -530.5638 -0.0003 -0.0110 -0.0058

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